(4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

C21H17ClN4Se2 — CID 56678504

IUPAC(4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESClc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C21H17ClN4Se2/c22-15-11-9-14(10-12-15)19-21(28-26-23-19)18(13-5-2-1-3-6-13)16-7-4-8-17-20(16)24-25-27-17/h1-3,5-6,9-12,16,18H,4,7-8H2/t16-,18-/m0/s1
InChIKeyYVDFHFJEJNBUIG-WMZOPIPTSA-N
MW518.77 g/mol
LogP3.95
Rot. Bonds4

About (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

(4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 56678504) has the molecular formula C21H17ClN4Se2 and a molecular weight of 518.77 g/mol. Its IUPAC name is (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID56678504
Molecular FormulaC21H17ClN4Se2
Molecular Weight518.77 g/mol
Exact Mass519.95
IUPAC Name(4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESClc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C21H17ClN4Se2/c22-15-11-9-14(10-12-15)19-21(28-26-23-19)18(13-5-2-1-3-6-13)16-7-4-8-17-20(16)24-25-27-17/h1-3,5-6,9-12,16,18H,4,7-8H2/t16-,18-/m0/s1
InChIKeyYVDFHFJEJNBUIG-WMZOPIPTSA-N
XLogP3.95
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.77
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 56678504) is (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is Clc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is YVDFHFJEJNBUIG-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H17ClN4Se2/c22-15-11-9-14(10-12-15)19-21(28-26-23-19)18(13-5-2-1-3-6-13)16-7-4-8-17-20(16)24-25-27-17/h1-3,5-6,9-12,16,18H,4,7-8H2/t16-,18-/m0/s1.
What are the key properties of (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 518.77 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-[4-(4-chlorophenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 56678504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).